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	hartrees
Energy at 0K	-231.770577
Energy at 298.15K	-231.779371
Nuclear repulsion energy	220.959817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	2897	0.00
2	A_g	1920	1744	0.00
3	A_g	1614	1466	0.00
4	A_g	1332	1210	0.00
5	A_g	937	852	0.00
6	A_g	716	650	0.00
7	A_u	3214	2920	0.00
8	A_u	1254	1139	0.00
9	A_u	1087	987	0.00
10	A_u	236	215	0.00
11	B_1g	3174	2884	0.00
12	B_1g	1591	1445	0.00
13	B_1g	1411	1282	0.00
14	B_1g	1248	1134	0.00
15	B_1g	866	787	0.00
16	B_1u	3232	2937	178.78
17	B_1u	1188	1080	4.95
18	B_1u	883	802	0.11
19	B_1u	135	122	16.82
20	B_2g	3233	2937	0.00
21	B_2g	1138	1034	0.00
22	B_2g	815	740	0.00
23	B_2u	3177	2886	138.87
24	B_2u	1593	1447	0.08
25	B_2u	1341	1218	17.96
26	B_2u	1006	914	1.38
27	B_2u	434	395	7.32
28	B_3g	3216	2922	0.00
29	B_3g	1277	1160	0.00
30	B_3g	1159	1053	0.00
31	B_3g	444	403	0.00
32	B_3u	3182	2891	201.70
33	B_3u	1613	1465	6.13
34	B_3u	1353	1229	6.72
35	B_3u	1318	1197	2.22
36	B_3u	880	799	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.649	0.000
C2	0.000	-0.649	0.000
C3	1.521	-0.798	0.000
C4	1.521	0.798	0.000
C5	-1.521	0.798	0.000
C6	-1.521	-0.798	0.000
H7	-1.964	-1.248	0.883
H8	-1.964	-1.248	-0.883
H9	-1.964	1.248	0.883
H10	-1.964	1.248	-0.883
H11	1.964	-1.248	0.883
H12	1.964	-1.248	-0.883
H13	1.964	1.248	0.883
H14	1.964	1.248	-0.883

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2972	2.0988	1.5279	1.5279	2.0988	2.8693	2.8693	2.2350	2.2350	2.8693	2.8693	2.2350	2.2350
C2	1.2972		1.5279	2.0988	2.0988	1.5279	2.2350	2.2350	2.8693	2.8693	2.2350	2.2350	2.8693	2.8693
C3	2.0988	1.5279		1.5962	3.4345	3.0411	3.6226	3.6226	4.1360	4.1360	1.0855	1.0855	2.2720	2.2720
C4	1.5279	2.0988	1.5962		3.0411	3.4345	4.1360	4.1360	3.6226	3.6226	2.2720	2.2720	1.0855	1.0855
C5	1.5279	2.0988	3.4345	3.0411		1.5962	2.2720	2.2720	1.0855	1.0855	4.1360	4.1360	3.6226	3.6226
C6	2.0988	1.5279	3.0411	3.4345	1.5962		1.0855	1.0855	2.2720	2.2720	3.6226	3.6226	4.1360	4.1360
H7	2.8693	2.2350	3.6226	4.1360	2.2720	1.0855		1.7657	2.4956	3.0571	3.9278	4.3064	4.6536	4.9773
H8	2.8693	2.2350	3.6226	4.1360	2.2720	1.0855	1.7657		3.0571	2.4956	4.3064	3.9278	4.9773	4.6536
H9	2.2350	2.8693	4.1360	3.6226	1.0855	2.2720	2.4956	3.0571		1.7657	4.6536	4.9773	3.9278	4.3064
H10	2.2350	2.8693	4.1360	3.6226	1.0855	2.2720	3.0571	2.4956	1.7657		4.9773	4.6536	4.3064	3.9278
H11	2.8693	2.2350	1.0855	2.2720	4.1360	3.6226	3.9278	4.3064	4.6536	4.9773		1.7657	2.4956	3.0571
H12	2.8693	2.2350	1.0855	2.2720	4.1360	3.6226	4.3064	3.9278	4.9773	4.6536	1.7657		3.0571	2.4956
H13	2.2350	2.8693	2.2720	1.0855	3.6226	4.1360	4.6536	4.9773	3.9278	4.3064	2.4956	3.0571		1.7657
H14	2.2350	2.8693	2.2720	1.0855	3.6226	4.1360	4.9773	4.6536	4.3064	3.9278	3.0571	2.4956	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.616	C1	C2	C6	95.616
C1	C4	C3	84.384	C1	C4	H13	116.553
C1	C4	H14	116.553	C1	C5	C6	84.384
C1	C5	H9	116.553	C1	C5	H10	116.553
C2	C1	C4	95.616	C2	C1	C5	95.616
C2	C3	C4	84.384	C2	C3	H11	116.553
C2	C3	H12	116.553	C2	C6	C5	84.384
C2	C6	H7	116.553	C2	C6	H8	116.553
C3	C2	C6	168.768	C3	C4	H13	114.476
C3	C4	H14	114.476	C4	C1	C5	168.768
C4	C3	H11	114.476	C4	C3	H12	114.476
C5	C6	H7	114.476	C5	C6	H8	114.476
C6	C5	H9	114.476	C6	C5	H10	114.476
H7	C6	H8	108.847	H9	C5	H10	108.847
H11	C3	H12	108.847	H13	C4	H14	108.847

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: HF/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.117
2	C	-0.117
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	H	0.108
8	H	0.108
9	H	0.108
10	H	0.108
11	H	0.108
12	H	0.108
13	H	0.108
14	H	0.108

<r²>	148.328
(<r²>)^1/2	12.179

All results from a given calculation for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)